N-cyclopentyl-4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 504451
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H31FN4O/c27-20-7-10-25-19(15-20)16-23(29-25)17-28-21-11-13-31(14-12-21)24-8-5-18(6-9-24)26(32)30-22-3-1-2-4-22/h5-10,15-16,21-22,28-29H,1-4,11-14,17H2,(H,30,32)
• InChIKey: OPFKNVUKMZTFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.464041
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.88669956
• LogD (pH = 7.4): 2.0748928
• Log P: 4.0400043
• 摩尔折射率: 126.8243 cm^3
• 极化性: 49.072662 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.37
• LOG S: -6.77
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6